4-(4-chlorophenoxy)-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 858769
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: C1(C(=O)NCc2cc(F)ccc2)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C19H20ClFN2O2/c20-15-4-6-17(7-5-15)25-19(8-10-22-11-9-19)18(24)23-13-14-2-1-3-16(21)12-14/h1-7,12,22H,8-11,13H2,(H,23,24)
• InChIKey: PMOMNOBEDOFVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(3-fluorobenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.656046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13373728
• LogD (pH = 7.4): 0.8770649
• Log P: 3.0534165
• 摩尔折射率: 95.1547 cm^3
• 极化性: 37.02993 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.59
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5